[c2f543] | 1 | #
|
---|
| 2 | # MoleCuilder - creates and alters molecular systems
|
---|
| 3 | # Copyright (C) 2014 Frederik Heber
|
---|
| 4 | #
|
---|
| 5 | # This program is free software: you can redistribute it and/or modify
|
---|
| 6 | # it under the terms of the GNU General Public License as published by
|
---|
| 7 | # the Free Software Foundation, either version 3 of the License, or
|
---|
| 8 | # (at your option) any later version.
|
---|
| 9 | #
|
---|
| 10 | # This program is distributed in the hope that it will be useful,
|
---|
| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
|
---|
| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
---|
| 13 | # GNU General Public License for more details.
|
---|
| 14 | #
|
---|
| 15 | # You should have received a copy of the GNU General Public License
|
---|
| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
|
---|
| 17 | #
|
---|
| 18 | AT_SETUP([Checking for present and working mpqc])
|
---|
| 19 | AT_KEYWORDS([Calculations mpqc])
|
---|
| 20 | AT_TESTED([mpqc])
|
---|
| 21 |
|
---|
| 22 | # check that ports are unique over all tests such that they may run in parallel
|
---|
[ae14a1] | 23 | WORKERPORT=13090
|
---|
| 24 | CONTROLLERPORT=13091
|
---|
| 25 | WORKERLISTENPORT=13092
|
---|
[c2f543] | 26 |
|
---|
| 27 | # start service in background
|
---|
[4e0e08] | 28 | ${AUTOTEST_PATH}/molecuilder_server --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
|
---|
[c2f543] | 29 | server_pid=$!
|
---|
| 30 | AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid])
|
---|
| 31 | AT_CHECK([kill -s 0 $server_pid], 0, [ignore], [ignore], [kill $server_pid])
|
---|
| 32 |
|
---|
| 33 | # enlist a worker to work on jobs
|
---|
[fbf005] | 34 | ../../molecuilder_poolworker -v 5 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT &
|
---|
[c2f543] | 35 | worker_pid=$!
|
---|
[4e0e08] | 36 | AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
|
---|
| 37 | AT_CHECK([kill -s 0 $worker_pid], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
|
---|
[c2f543] | 38 |
|
---|
| 39 | file=input.in
|
---|
| 40 | AT_CHECK([cp -f $abs_top_srcdir/tests/Calculations/pre/water.in $file], 0, ignore, ignore)
|
---|
| 41 | AT_CHECK([chmod u+w $file], 0)
|
---|
| 42 | AT_CHECK([mpqc -o output.out input.in], 0, ignore, ignore)
|
---|
| 43 | AT_CHECK(
|
---|
| 44 | [grep -E 'Value of the MolecularEnergy:' output.out | tr -d \ | awk -F":" 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs($2 - -74.9598807973) > 1e-5) exit(1)}'],
|
---|
| 45 | 0,
|
---|
| 46 | ignore,
|
---|
| 47 | ignore)
|
---|
[4e0e08] | 48 | AT_CHECK([tail -n 1 ${FILENAME}_Energy.dat | awk '{print $2}' >energy_stdout], 0, [stdout], [stderr], [kill $worker_pid $server_pid])
|
---|
[c2f543] | 49 |
|
---|
| 50 | # send removeall to server such that all workers shutdown
|
---|
[4e0e08] | 51 | AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
|
---|
[c2f543] | 52 |
|
---|
[f82afd0] | 53 | # shutdown controller socket
|
---|
| 54 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
|
---|
[4e0e08] | 55 | AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $worker_pid $server_pid])
|
---|
[c2f543] | 56 |
|
---|
| 57 | # check that worker is truly down
|
---|
[4e0e08] | 58 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
|
---|
[c2f543] | 59 | AT_CHECK([kill $worker_pid], 1, [ignore], [ignore], [kill $server_pid])
|
---|
| 60 |
|
---|
| 61 | # check that server is truly down
|
---|
| 62 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
|
---|
| 63 | AT_CHECK([kill $server_pid], 1, [ignore], [ignore])
|
---|
| 64 |
|
---|
| 65 | # check calculated energy
|
---|
| 66 | AT_CHECK([cat energy_stdout | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0, [stdout], [stderr])
|
---|
| 67 |
|
---|
| 68 | AT_CLEANUP
|
---|